ethyl 4-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 359961
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C19H29N3O4S/c1-3-25-19(24)21-11-9-20(10-12-21)15-5-4-8-22(13-15)18(23)17-7-6-16(26-17)14-27-2/h6-7,15H,3-5,8-14H2,1-2H3
• InChIKey: CAVLMUARXWRKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6588604
• LogD (pH = 7.4): 1.4694959
• Log P: 1.5009295
• 摩尔折射率: 106.7715 cm^3
• 极化性: 40.892555 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.17
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3